MMsINC Database Search


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MMsINC code: MMs00186419

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCCc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H24N2O3S/c1-29(27,28)25(22-10-6-3-7-11-22)18-20-12-14-21(15-13-20)23(26)24-17-16-19-8-4-2-5-9-19/h2-15H,16-18H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1424 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.04184	SlogP: 3.89167	Reactive groups: 0

Topological Properties
Globularity: 0.0688958	Sterimol/B1: 2.17275	Sterimol/B2: 3.0725	Sterimol/B3: 5.84101
Sterimol/B4: 8.01545	Sterimol/L: 19.5263

Surface and Volume Properties
Accessible surface: 693.178	Positive charged surface: 379.958	Negative charged surface: 313.22	Volume: 392.5
Hydrophobic surface: 580.177	Hydrophilic surface: 113.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.